# Copyright The Royal Society of Chemistry, 1998 # CCDC Number: 186/1177 data_cxl #------------------------------------------------------------------------------ _audit_creation_date 'Sat Aug 15 17:09:15 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 916.12 _chemical_formula_analytical ? _chemical_formula_sum 'C38 H36 Cl2 Fe2 N2 Pd2 ' _chemical_formula_moiety 'C38 H36 Cl2 Fe2 N2 Pd2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 11.64(1) _cell_length_b 12.083(2) _cell_length_c 13.004(2) _cell_angle_alpha 90 _cell_angle_beta 94.445(3) _cell_angle_gamma 90 _cell_volume 1824.0601 _cell_formula_units_Z 2 _cell_measurement_temperature 288.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21 ' _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 2.700 _exptl_crystal_size_mid 1.000 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.668 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 912.00 _exptl_absorpt_coefficient_mu 1.925 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 288.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device 'Rigaku RAXISII' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 4047 _reflns_number_total 4047 _reflns_number_observed 3374 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.055 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 76 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 72 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 4 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 4 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Fe 0 4 0.346 0.844 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Pd 0 4 -0.999 1.007 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags Pd(1) 0.85045(5) 0.218(2) 0.88210(5) 0.0443(2) Uani d . 1.00 . Pd(2) 0.70619(6) 0.167(2) 0.67129(5) 0.0499(2) Uani d . 1.00 . Fe(1) 1.0160(1) 0.456(2) 0.8717(1) 0.0542(4) Uani d . 1.00 . Fe(2) 0.4425(1) 0.310(2) 0.6359(1) 0.0653(4) Uani d . 1.00 . Cl(1) 0.9154(2) 0.156(2) 0.7271(2) 0.0583(6) Uani d . 1.00 . Cl(2) 0.6736(2) 0.110(2) 0.8370(2) 0.0632(6) Uani d . 1.00 . N(1) 0.8030(6) 0.302(2) 1.0106(6) 0.048(2) Uani d . 1.00 . N(2) 0.7126(7) 0.239(2) 0.5258(6) 0.056(2) Uani d . 1.00 . C(1) 0.9952(7) 0.297(2) 0.9203(7) 0.051(2) Uani d . 1.00 . C(2) 0.9871(8) 0.372(2) 1.0011(8) 0.056(2) Uani d . 1.00 . C(3) 1.0917(9) 0.432(2) 1.0182(8) 0.065(2) Uani d . 1.00 . C(4) 1.1654(8) 0.394(2) 0.9418(9) 0.062(3) Uani d . 1.00 . C(5) 1.1067(8) 0.310(2) 0.8831(8) 0.058(2) Uani d . 1.00 . C(6) 0.875(1) 0.549(3) 0.826(1) 0.113(5) Uani d . 1.00 . C(7) 0.899(1) 0.481(2) 0.749(1) 0.085(3) Uani d . 1.00 . C(8) 1.006(1) 0.500(3) 0.720(1) 0.101(4) Uani d . 1.00 . C(9) 1.057(2) 0.586(3) 0.777(1) 0.143(6) Uani d . 1.00 . C(10) 0.971(2) 0.617(2) 0.850(1) 0.131(6) Uani d . 1.00 . C(11) 0.8771(8) 0.373(2) 1.0514(8) 0.053(2) Uani d . 1.00 . C(12) 0.865(1) 0.451(2) 1.1405(9) 0.076(3) Uani d . 1.00 . C(13) 0.6898(8) 0.295(2) 1.0451(7) 0.052(2) Uani d . 1.00 . C(14) 0.6522(8) 0.193(2) 1.0834(9) 0.059(3) Uani d . 1.00 . C(15) 0.6133(9) 0.385(2) 1.0382(8) 0.063(3) Uani d . 1.00 . C(16) 0.5424(8) 0.186(2) 1.1171(8) 0.063(3) Uani d . 1.00 . C(17) 0.5028(9) 0.371(2) 1.0742(9) 0.064(3) Uani d . 1.00 . C(18) 0.4666(9) 0.276(3) 1.1142(9) 0.067(3) Uani d . 1.00 . C(19) 0.348(1) 0.267(3) 1.154(1) 0.091(4) Uani d . 1.00 . C(20) 0.5414(8) 0.173(2) 0.6265(8) 0.062(2) Uani d . 1.00 . C(21) 0.5173(9) 0.216(2) 0.5268(9) 0.069(2) Uani d . 1.00 . C(22) 0.395(1) 0.222(3) 0.505(1) 0.090(3) Uani d . 1.00 . C(23) 0.346(1) 0.175(3) 0.594(1) 0.086(3) Uani d . 1.00 . C(24) 0.4341(10) 0.144(2) 0.664(1) 0.075(3) Uani d . 1.00 . C(25) 0.513(2) 0.466(3) 0.639(2) 0.111(4) Uani d . 1.00 . C(26) 0.536(1) 0.418(3) 0.735(1) 0.109(5) Uani d . 1.00 . C(27) 0.429(2) 0.387(3) 0.774(1) 0.105(5) Uani d . 1.00 . C(28) 0.342(1) 0.429(3) 0.702(1) 0.102(5) Uani d . 1.00 . C(29) 0.391(2) 0.471(3) 0.613(2) 0.113(5) Uani d . 1.00 . C(30) 0.6139(9) 0.255(2) 0.4747(8) 0.069(3) Uani d . 1.00 . C(31) 0.596(1) 0.306(3) 0.3737(10) 0.095(5) Uani d . 1.00 . C(32) 0.8183(9) 0.272(2) 0.4884(7) 0.055(2) Uani d . 1.00 . C(33) 0.842(1) 0.384(2) 0.4708(8) 0.066(3) Uani d . 1.00 . C(34) 0.9053(9) 0.196(2) 0.4713(8) 0.062(3) Uani d . 1.00 . C(35) 0.945(1) 0.417(2) 0.4303(9) 0.071(3) Uani d . 1.00 . C(36) 1.0059(9) 0.228(2) 0.4347(8) 0.067(2) Uani d . 1.00 . C(37) 1.0271(10) 0.341(2) 0.4126(9) 0.068(3) Uani d . 1.00 . C(38) 1.140(1) 0.372(3) 0.368(1) 0.099(5) Uani d . 1.00 . H(1) 1.1112 0.4901 1.0742 0.0735 Uiso calc . 1.00 . H(2) 1.2392 0.4254 0.9335 0.0723 Uiso calc . 1.00 . H(3) 1.1374 0.2718 0.8263 0.0705 Uiso calc . 1.00 . H(4) 0.8067 0.5579 0.8656 0.1286 Uiso calc . 1.00 . H(5) 0.8429 0.4246 0.7209 0.1033 Uiso calc . 1.00 . H(6) 1.0442 0.4563 0.6651 0.1160 Uiso calc . 1.00 . H(7) 1.1318 0.6175 0.7659 0.1547 Uiso calc . 1.00 . H(8) 0.9881 0.6768 0.8945 0.1437 Uiso calc . 1.00 . H(9) 0.9306 0.4978 1.1565 0.0967 Uiso calc . 1.00 . H(10) 0.8547 0.4082 1.2031 0.0967 Uiso calc . 1.00 . H(11) 0.7982 0.4988 1.1313 0.0967 Uiso calc . 1.00 . H(12) 0.7053 0.1315 1.0853 0.0690 Uiso calc . 1.00 . H(13) 0.6404 0.4545 1.0092 0.0687 Uiso calc . 1.00 . H(14) 0.5208 0.1180 1.1488 0.0762 Uiso calc . 1.00 . H(15) 0.4484 0.4331 1.0678 0.0825 Uiso calc . 1.00 . H(16) 0.3413 0.3138 1.2124 0.1148 Uiso calc . 1.00 . H(17) 0.3371 0.1895 1.1824 0.1148 Uiso calc . 1.00 . H(18) 0.2886 0.2780 1.1043 0.1148 Uiso calc . 1.00 . H(19) 0.3527 0.2484 0.4394 0.1062 Uiso calc . 1.00 . H(20) 0.2656 0.1717 0.6078 0.1007 Uiso calc . 1.00 . H(21) 0.4258 0.1072 0.7314 0.0887 Uiso calc . 1.00 . H(22) 0.5741 0.4919 0.5967 0.1184 Uiso calc . 1.00 . H(23) 0.6111 0.4044 0.7623 0.1076 Uiso calc . 1.00 . H(24) 0.4190 0.3445 0.8365 0.1263 Uiso calc . 1.00 . H(25) 0.2620 0.4269 0.7068 0.1157 Uiso calc . 1.00 . H(26) 0.3522 0.5099 0.5541 0.1367 Uiso calc . 1.00 . H(27) 0.5165 0.3139 0.3510 0.1164 Uiso calc . 1.00 . H(28) 0.6335 0.2653 0.3233 0.1164 Uiso calc . 1.00 . H(29) 0.6290 0.3812 0.3742 0.1164 Uiso calc . 1.00 . H(30) 0.7844 0.4391 0.4864 0.0800 Uiso calc . 1.00 . H(31) 0.8885 0.1198 0.4878 0.0723 Uiso calc . 1.00 . H(32) 0.9555 0.4956 0.4142 0.0822 Uiso calc . 1.00 . H(33) 1.0652 0.1772 0.4205 0.0813 Uiso calc . 1.00 . H(34) 1.1434 0.4539 0.3542 0.1502 Uiso calc . 1.00 . H(35) 1.1457 0.3405 0.2985 0.1502 Uiso calc . 1.00 . H(36) 1.2068 0.3542 0.4081 0.1502 Uiso calc . 1.00 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pd(1) 0.0421(3) 0.0441(3) 0.0465(3) -0.0014(3) 0.0015(2) 0.0012(3) Pd(2) 0.0492(4) 0.0480(3) 0.0515(4) 0.0024(3) -0.0029(3) -0.0047(3) Fe(1) 0.0514(7) 0.0519(7) 0.0578(8) -0.0081(6) -0.0057(6) 0.0024(6) Fe(2) 0.0507(8) 0.0663(8) 0.079(1) 0.0052(7) 0.0027(7) -0.0021(8) Cl(1) 0.053(1) 0.068(1) 0.054(1) 0.004(1) 0.0051(9) -0.012(1) Cl(2) 0.057(1) 0.071(1) 0.061(1) -0.021(1) -0.001(1) 0.007(1) N(1) 0.044(3) 0.057(4) 0.043(3) 0.005(3) 0.004(3) 0.001(3) N(2) 0.065(3) 0.054(4) 0.049(3) 0.015(3) 0.003(3) -0.009(3) C(1) 0.045(3) 0.056(3) 0.052(5) -0.009(3) 0.000(3) 0.005(3) C(2) 0.051(4) 0.062(5) 0.054(4) 0.000(4) 0.002(3) 0.002(3) C(3) 0.056(5) 0.075(7) 0.061(3) -0.008(4) -0.015(3) -0.009(5) C(4) 0.044(4) 0.066(6) 0.074(6) -0.008(3) -0.004(3) 0.007(4) C(5) 0.044(4) 0.057(4) 0.075(6) 0.005(3) 0.010(4) 0.002(4) C(6) 0.104(8) 0.111(9) 0.12(1) 0.089(6) -0.017(8) 0.012(8) C(7) 0.076(5) 0.076(7) 0.093(7) -0.006(5) -0.053(4) 0.027(5) C(8) 0.101(7) 0.14(1) 0.068(4) 0.022(8) 0.016(7) 0.051(7) C(9) 0.16(1) 0.14(1) 0.12(1) -0.10(1) -0.047(9) 0.117(8) C(10) 0.23(2) 0.043(4) 0.11(1) -0.011(7) -0.07(1) 0.007(7) C(11) 0.051(4) 0.054(5) 0.054(5) -0.001(3) -0.001(3) 0.005(3) C(12) 0.080(7) 0.090(8) 0.059(6) -0.007(6) 0.010(5) -0.026(6) C(13) 0.049(4) 0.061(4) 0.047(5) -0.005(3) 0.008(4) 0.003(4) C(14) 0.057(4) 0.055(5) 0.067(6) 0.003(4) 0.009(4) 0.007(4) C(15) 0.056(4) 0.074(6) 0.061(6) 0.016(4) 0.015(4) 0.010(5) C(16) 0.058(4) 0.071(6) 0.060(6) -0.016(4) 0.004(4) 0.014(5) C(17) 0.052(4) 0.075(5) 0.065(6) 0.013(4) 0.006(4) 0.002(5) C(18) 0.052(4) 0.083(5) 0.065(6) -0.007(4) 0.002(4) 0.001(5) C(19) 0.055(5) 0.14(1) 0.083(8) -0.010(7) 0.014(5) 0.020(9) C(20) 0.053(2) 0.057(4) 0.072(5) -0.009(3) -0.012(3) -0.015(4) C(21) 0.068(4) 0.064(5) 0.072(5) 0.009(5) -0.016(4) -0.014(4) C(22) 0.072(5) 0.100(8) 0.091(6) 0.032(7) -0.037(5) -0.034(5) C(23) 0.069(6) 0.054(5) 0.129(9) 0.009(4) -0.030(5) 0.001(6) C(24) 0.055(5) 0.067(3) 0.101(9) -0.013(4) -0.002(4) -0.001(5) C(25) 0.117(8) 0.063(6) 0.16(1) -0.018(7) 0.061(9) -0.025(8) C(26) 0.084(7) 0.11(1) 0.135(10) -0.002(6) -0.013(6) -0.087(8) C(27) 0.122(9) 0.11(1) 0.088(7) 0.019(8) 0.040(7) -0.025(7) C(28) 0.073(7) 0.079(8) 0.16(1) 0.024(6) 0.034(6) -0.038(7) C(29) 0.127(9) 0.064(5) 0.15(1) 0.025(8) 0.01(1) 0.002(8) C(30) 0.068(4) 0.083(7) 0.053(5) 0.021(5) -0.008(3) -0.030(4) C(31) 0.100(10) 0.13(1) 0.053(6) 0.019(9) -0.009(6) -0.009(6) C(32) 0.066(4) 0.061(4) 0.039(4) 0.011(3) 0.000(4) -0.008(4) C(33) 0.089(6) 0.056(4) 0.055(6) 0.015(4) 0.012(5) -0.010(4) C(34) 0.083(5) 0.047(6) 0.056(5) 0.017(4) 0.006(5) 0.004(4) C(35) 0.082(6) 0.059(6) 0.073(7) 0.017(4) 0.002(5) 0.012(5) C(36) 0.075(5) 0.067(4) 0.058(6) 0.022(5) 0.004(4) -0.008(5) C(37) 0.071(5) 0.068(4) 0.061(6) 0.015(4) -0.020(4) 0.000(5) C(38) 0.074(7) 0.081(8) 0.14(1) 0.008(7) 0.017(8) 0.025(9) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00127|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0027(8) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3374 _refine_ls_number_parameters 416 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0531 _refine_ls_R_factor_obs 0.0423 _refine_ls_wR_factor_all 0.0727 _refine_ls_wR_factor_obs 0.0623 _refine_ls_goodness_of_fit_all 1.480 _refine_ls_goodness_of_fit_obs 1.261 _refine_ls_shift/esd_max 0.0379 _refine_ls_shift/esd_mean 0.0068 _refine_diff_density_min -0.92 _refine_diff_density_max 0.65 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd(1) Cl(1) 2.328(3) 1_555 1_555 yes Pd(1) Cl(2) 2.470(3) 1_555 1_555 yes Pd(1) N(1) 2.071(8) 1_555 1_555 yes Pd(1) C(1) 1.969(9) 1_555 1_555 yes Pd(2) Cl(1) 2.490(3) 1_555 1_555 yes Pd(2) Cl(2) 2.321(3) 1_555 1_555 yes Pd(2) N(2) 2.091(9) 1_555 1_555 yes Pd(2) C(20) 1.96(1) 1_555 1_555 yes Fe(1) C(1) 2.04(1) 1_555 1_555 yes Fe(1) C(2) 2.02(1) 1_555 1_555 yes Fe(1) C(3) 2.06(1) 1_555 1_555 yes Fe(1) C(4) 2.04(1) 1_555 1_555 yes Fe(1) C(5) 2.06(1) 1_555 1_555 yes Fe(1) C(6) 2.04(1) 1_555 1_555 yes Fe(1) C(7) 2.04(1) 1_555 1_555 yes Fe(1) C(8) 2.04(1) 1_555 1_555 yes Fe(1) C(9) 2.08(1) 1_555 1_555 yes Fe(1) C(10) 2.03(2) 1_555 1_555 yes Fe(2) C(20) 2.02(1) 1_555 1_555 yes Fe(2) C(21) 2.06(1) 1_555 1_555 yes Fe(2) C(22) 2.05(1) 1_555 1_555 yes Fe(2) C(23) 2.03(1) 1_555 1_555 yes Fe(2) C(24) 2.04(1) 1_555 1_555 yes Fe(2) C(25) 2.06(2) 1_555 1_555 yes Fe(2) C(26) 2.09(1) 1_555 1_555 yes Fe(2) C(27) 2.04(2) 1_555 1_555 yes Fe(2) C(28) 2.08(1) 1_555 1_555 yes Fe(2) C(29) 2.05(2) 1_555 1_555 yes N(1) C(11) 1.30(1) 1_555 1_555 yes N(1) C(13) 1.43(1) 1_555 1_555 yes N(2) C(30) 1.30(1) 1_555 1_555 yes N(2) C(32) 1.42(1) 1_555 1_555 yes C(1) C(2) 1.40(2) 1_555 1_555 yes C(1) C(5) 1.43(1) 1_555 1_555 yes C(2) C(3) 1.42(2) 1_555 1_555 yes C(2) C(11) 1.48(2) 1_555 1_555 yes C(3) C(4) 1.44(2) 1_555 1_555 yes C(4) C(5) 1.42(2) 1_555 1_555 yes C(6) C(7) 1.34(2) 1_555 1_555 yes C(6) C(10) 1.41(3) 1_555 1_555 yes C(7) C(8) 1.36(2) 1_555 1_555 yes C(8) C(9) 1.38(3) 1_555 1_555 yes C(9) C(10) 1.48(3) 1_555 1_555 yes C(11) C(12) 1.50(2) 1_555 1_555 yes C(13) C(14) 1.41(1) 1_555 1_555 yes C(13) C(15) 1.40(2) 1_555 1_555 yes C(14) C(16) 1.39(1) 1_555 1_555 yes C(15) C(17) 1.41(2) 1_555 1_555 yes C(16) C(18) 1.40(2) 1_555 1_555 yes C(17) C(18) 1.34(2) 1_555 1_555 yes C(18) C(19) 1.51(2) 1_555 1_555 yes C(20) C(21) 1.40(2) 1_555 1_555 yes C(20) C(24) 1.42(2) 1_555 1_555 yes C(21) C(22) 1.44(2) 1_555 1_555 yes C(21) C(30) 1.44(2) 1_555 1_555 yes C(22) C(23) 1.44(2) 1_555 1_555 yes C(23) C(24) 1.38(2) 1_555 1_555 yes C(25) C(26) 1.38(3) 1_555 1_555 yes C(25) C(29) 1.43(3) 1_555 1_555 yes C(26) C(27) 1.43(2) 1_555 1_555 yes C(27) C(28) 1.42(3) 1_555 1_555 yes C(28) C(29) 1.41(3) 1_555 1_555 yes C(30) C(31) 1.45(2) 1_555 1_555 yes C(32) C(33) 1.41(2) 1_555 1_555 yes C(32) C(34) 1.40(1) 1_555 1_555 yes C(33) C(35) 1.40(2) 1_555 1_555 yes C(34) C(36) 1.36(2) 1_555 1_555 yes C(35) C(37) 1.36(2) 1_555 1_555 yes C(36) C(37) 1.42(2) 1_555 1_555 yes C(37) C(38) 1.53(2) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Pd(1) Cl(2) 87.0(1) 1_555 1_555 1_555 yes Cl(1) Pd(1) N(1) 168.7(3) 1_555 1_555 1_555 yes Cl(1) Pd(1) C(1) 92.5(3) 1_555 1_555 1_555 yes Cl(2) Pd(1) N(1) 100.6(2) 1_555 1_555 1_555 yes Cl(2) Pd(1) C(1) 177.2(3) 1_555 1_555 1_555 yes N(1) Pd(1) C(1) 80.4(4) 1_555 1_555 1_555 yes Cl(1) Pd(2) Cl(2) 86.6(1) 1_555 1_555 1_555 yes Cl(1) Pd(2) N(2) 100.5(3) 1_555 1_555 1_555 yes Cl(1) Pd(2) C(20) 179.2(4) 1_555 1_555 1_555 yes Cl(2) Pd(2) N(2) 169.7(2) 1_555 1_555 1_555 yes Cl(2) Pd(2) C(20) 93.4(4) 1_555 1_555 1_555 yes N(2) Pd(2) C(20) 79.5(5) 1_555 1_555 1_555 yes C(1) Fe(1) C(2) 40.3(4) 1_555 1_555 1_555 yes C(1) Fe(1) C(3) 68.6(5) 1_555 1_555 1_555 yes C(1) Fe(1) C(4) 68.7(4) 1_555 1_555 1_555 yes C(1) Fe(1) C(5) 40.8(4) 1_555 1_555 1_555 yes C(1) Fe(1) C(6) 119.7(7) 1_555 1_555 1_555 yes C(1) Fe(1) C(7) 107.1(5) 1_555 1_555 1_555 yes C(1) Fe(1) C(8) 123.0(7) 1_555 1_555 1_555 yes C(1) Fe(1) C(9) 159.1(9) 1_555 1_555 1_555 yes C(1) Fe(1) C(10) 155.5(9) 1_555 1_555 1_555 yes C(2) Fe(1) C(3) 40.8(5) 1_555 1_555 1_555 yes C(2) Fe(1) C(4) 68.6(5) 1_555 1_555 1_555 yes C(2) Fe(1) C(5) 68.0(4) 1_555 1_555 1_555 yes C(2) Fe(1) C(6) 109.7(6) 1_555 1_555 1_555 yes C(2) Fe(1) C(7) 125.6(6) 1_555 1_555 1_555 yes C(2) Fe(1) C(8) 159.9(7) 1_555 1_555 1_555 yes C(2) Fe(1) C(9) 159.7(8) 1_555 1_555 1_555 yes C(2) Fe(1) C(10) 122.8(8) 1_555 1_555 1_555 yes C(3) Fe(1) C(4) 41.0(5) 1_555 1_555 1_555 yes C(3) Fe(1) C(5) 68.4(5) 1_555 1_555 1_555 yes C(3) Fe(1) C(6) 128.6(6) 1_555 1_555 1_555 yes C(3) Fe(1) C(7) 163.2(6) 1_555 1_555 1_555 yes C(3) Fe(1) C(8) 157.1(6) 1_555 1_555 1_555 yes C(3) Fe(1) C(9) 123.7(6) 1_555 1_555 1_555 yes C(3) Fe(1) C(10) 110.5(6) 1_555 1_555 1_555 yes C(4) Fe(1) C(5) 40.5(5) 1_555 1_555 1_555 yes C(4) Fe(1) C(6) 165.9(7) 1_555 1_555 1_555 yes C(4) Fe(1) C(7) 154.2(7) 1_555 1_555 1_555 yes C(4) Fe(1) C(8) 120.6(6) 1_555 1_555 1_555 yes C(4) Fe(1) C(9) 108.4(7) 1_555 1_555 1_555 yes C(4) Fe(1) C(10) 127.8(7) 1_555 1_555 1_555 yes C(5) Fe(1) C(6) 153.0(7) 1_555 1_555 1_555 yes C(5) Fe(1) C(7) 119.6(6) 1_555 1_555 1_555 yes C(5) Fe(1) C(8) 106.4(7) 1_555 1_555 1_555 yes C(5) Fe(1) C(9) 123.6(9) 1_555 1_555 1_555 yes C(5) Fe(1) C(10) 163.5(9) 1_555 1_555 1_555 yes C(6) Fe(1) C(7) 38.2(7) 1_555 1_555 1_555 yes C(6) Fe(1) C(8) 66.0(7) 1_555 1_555 1_555 yes C(6) Fe(1) C(9) 68.1(9) 1_555 1_555 1_555 yes C(6) Fe(1) C(10) 40.4(9) 1_555 1_555 1_555 yes C(7) Fe(1) C(8) 38.9(7) 1_555 1_555 1_555 yes C(7) Fe(1) C(9) 65.9(6) 1_555 1_555 1_555 yes C(7) Fe(1) C(10) 66.3(6) 1_555 1_555 1_555 yes C(8) Fe(1) C(9) 39.3(8) 1_555 1_555 1_555 yes C(8) Fe(1) C(10) 67.8(8) 1_555 1_555 1_555 yes C(9) Fe(1) C(10) 42.2(10) 1_555 1_555 1_555 yes C(20) Fe(2) C(21) 40.2(5) 1_555 1_555 1_555 yes C(20) Fe(2) C(22) 69.4(5) 1_555 1_555 1_555 yes C(20) Fe(2) C(23) 68.6(5) 1_555 1_555 1_555 yes C(20) Fe(2) C(24) 40.9(5) 1_555 1_555 1_555 yes C(20) Fe(2) C(25) 121.6(6) 1_555 1_555 1_555 yes C(20) Fe(2) C(26) 106.2(6) 1_555 1_555 1_555 yes C(20) Fe(2) C(27) 120.6(7) 1_555 1_555 1_555 yes C(20) Fe(2) C(28) 158.6(7) 1_555 1_555 1_555 yes C(20) Fe(2) C(29) 158.2(8) 1_555 1_555 1_555 yes C(21) Fe(2) C(22) 40.9(5) 1_555 1_555 1_555 yes C(21) Fe(2) C(23) 68.1(6) 1_555 1_555 1_555 yes C(21) Fe(2) C(24) 67.1(6) 1_555 1_555 1_555 yes C(21) Fe(2) C(25) 109.4(6) 1_555 1_555 1_555 yes C(21) Fe(2) C(26) 123.0(6) 1_555 1_555 1_555 yes C(21) Fe(2) C(27) 157.3(7) 1_555 1_555 1_555 yes C(21) Fe(2) C(28) 160.9(7) 1_555 1_555 1_555 yes C(21) Fe(2) C(29) 124.0(8) 1_555 1_555 1_555 yes C(22) Fe(2) C(23) 41.5(7) 1_555 1_555 1_555 yes C(22) Fe(2) C(24) 68.3(7) 1_555 1_555 1_555 yes C(22) Fe(2) C(25) 125.1(9) 1_555 1_555 1_555 yes C(22) Fe(2) C(26) 159.3(8) 1_555 1_555 1_555 yes C(22) Fe(2) C(27) 159.2(7) 1_555 1_555 1_555 yes C(22) Fe(2) C(28) 125.0(7) 1_555 1_555 1_555 yes C(22) Fe(2) C(29) 108.3(8) 1_555 1_555 1_555 yes C(23) Fe(2) C(24) 39.6(5) 1_555 1_555 1_555 yes C(23) Fe(2) C(25) 162.4(8) 1_555 1_555 1_555 yes C(23) Fe(2) C(26) 157.4(9) 1_555 1_555 1_555 yes C(23) Fe(2) C(27) 121.7(8) 1_555 1_555 1_555 yes C(23) Fe(2) C(28) 110.3(6) 1_555 1_555 1_555 yes C(23) Fe(2) C(29) 124.9(7) 1_555 1_555 1_555 yes C(24) Fe(2) C(25) 157.2(8) 1_555 1_555 1_555 yes C(24) Fe(2) C(26) 122.4(8) 1_555 1_555 1_555 yes C(24) Fe(2) C(27) 106.4(7) 1_555 1_555 1_555 yes C(24) Fe(2) C(28) 124.7(7) 1_555 1_555 1_555 yes C(24) Fe(2) C(29) 160.1(7) 1_555 1_555 1_555 yes C(25) Fe(2) C(26) 38.8(8) 1_555 1_555 1_555 yes C(25) Fe(2) C(27) 67.5(8) 1_555 1_555 1_555 yes C(25) Fe(2) C(28) 65.9(6) 1_555 1_555 1_555 yes C(25) Fe(2) C(29) 40.8(8) 1_555 1_555 1_555 yes C(26) Fe(2) C(27) 40.5(7) 1_555 1_555 1_555 yes C(26) Fe(2) C(28) 66.0(7) 1_555 1_555 1_555 yes C(26) Fe(2) C(29) 67.9(9) 1_555 1_555 1_555 yes C(27) Fe(2) C(28) 40.4(8) 1_555 1_555 1_555 yes C(27) Fe(2) C(29) 69.4(9) 1_555 1_555 1_555 yes C(28) Fe(2) C(29) 40.0(8) 1_555 1_555 1_555 yes Pd(1) Cl(1) Pd(2) 81.96(9) 1_555 1_555 1_555 yes Pd(1) Cl(2) Pd(2) 82.55(9) 1_555 1_555 1_555 yes Pd(1) N(1) C(11) 116.4(7) 1_555 1_555 1_555 yes Pd(1) N(1) C(13) 122.2(7) 1_555 1_555 1_555 yes C(11) N(1) C(13) 120.9(9) 1_555 1_555 1_555 yes Pd(2) N(2) C(30) 115.6(8) 1_555 1_555 1_555 yes Pd(2) N(2) C(32) 121.4(7) 1_555 1_555 1_555 yes C(30) N(2) C(32) 122(1) 1_555 1_555 1_555 yes Pd(1) C(1) Fe(1) 119.9(5) 1_555 1_555 1_555 yes Pd(1) C(1) C(2) 113.5(7) 1_555 1_555 1_555 yes Pd(1) C(1) C(5) 138.7(9) 1_555 1_555 1_555 yes Fe(1) C(1) C(2) 68.8(6) 1_555 1_555 1_555 yes Fe(1) C(1) C(5) 70.1(6) 1_555 1_555 1_555 yes C(2) C(1) C(5) 107.5(9) 1_555 1_555 1_555 yes Fe(1) C(2) C(1) 70.9(6) 1_555 1_555 1_555 yes Fe(1) C(2) C(3) 71.1(7) 1_555 1_555 1_555 yes Fe(1) C(2) C(11) 124.6(8) 1_555 1_555 1_555 yes C(1) C(2) C(3) 110.0(9) 1_555 1_555 1_555 yes C(1) C(2) C(11) 116.8(10) 1_555 1_555 1_555 yes C(3) C(2) C(11) 133(1) 1_555 1_555 1_555 yes Fe(1) C(3) C(2) 68.1(7) 1_555 1_555 1_555 yes Fe(1) C(3) C(4) 68.9(7) 1_555 1_555 1_555 yes Fe(1) C(3) H(1) 128(1) 1_555 1_555 1_555 no C(2) C(3) C(4) 106(1) 1_555 1_555 1_555 yes C(2) C(3) H(1) 127(1) 1_555 1_555 1_555 no C(4) C(3) H(1) 126(1) 1_555 1_555 1_555 no Fe(1) C(4) C(3) 70.1(7) 1_555 1_555 1_555 yes Fe(1) C(4) C(5) 70.4(6) 1_555 1_555 1_555 yes Fe(1) C(4) H(2) 123(1) 1_555 1_555 1_555 no C(3) C(4) C(5) 108.2(9) 1_555 1_555 1_555 yes C(3) C(4) H(2) 123(1) 1_555 1_555 1_555 no C(5) C(4) H(2) 128(1) 1_555 1_555 1_555 no Fe(1) C(5) C(1) 69.1(6) 1_555 1_555 1_555 yes Fe(1) C(5) C(4) 69.1(7) 1_555 1_555 1_555 yes Fe(1) C(5) H(3) 124(1) 1_555 1_555 1_555 no C(1) C(5) C(4) 108.0(10) 1_555 1_555 1_555 yes C(1) C(5) H(3) 127(1) 1_555 1_555 1_555 no C(4) C(5) H(3) 124(1) 1_555 1_555 1_555 no Fe(1) C(6) C(7) 70.7(7) 1_555 1_555 1_555 yes Fe(1) C(6) C(10) 69.3(9) 1_555 1_555 1_555 yes Fe(1) C(6) H(4) 124(1) 1_555 1_555 1_555 no C(7) C(6) C(10) 108(1) 1_555 1_555 1_555 yes C(7) C(6) H(4) 132(2) 1_555 1_555 1_555 no C(10) C(6) H(4) 118(2) 1_555 1_555 1_555 no Fe(1) C(7) C(6) 71.1(8) 1_555 1_555 1_555 yes Fe(1) C(7) C(8) 70.5(8) 1_555 1_555 1_555 yes Fe(1) C(7) H(5) 124(1) 1_555 1_555 1_555 no C(6) C(7) C(8) 111(1) 1_555 1_555 1_555 yes C(6) C(7) H(5) 121(1) 1_555 1_555 1_555 no C(8) C(7) H(5) 126(2) 1_555 1_555 1_555 no Fe(1) C(8) C(7) 70.6(8) 1_555 1_555 1_555 yes Fe(1) C(8) C(9) 71.9(9) 1_555 1_555 1_555 yes Fe(1) C(8) H(6) 123(1) 1_555 1_555 1_555 no C(7) C(8) C(9) 109(1) 1_555 1_555 1_555 yes C(7) C(8) H(6) 125(2) 1_555 1_555 1_555 no C(9) C(8) H(6) 125(2) 1_555 1_555 1_555 no Fe(1) C(9) C(8) 68.8(7) 1_555 1_555 1_555 yes Fe(1) C(9) C(10) 67.3(7) 1_555 1_555 1_555 yes Fe(1) C(9) H(7) 129(1) 1_555 1_555 1_555 no C(8) C(9) C(10) 104(1) 1_555 1_555 1_555 yes C(8) C(9) H(7) 124(3) 1_555 1_555 1_555 no C(10) C(9) H(7) 130(2) 1_555 1_555 1_555 no Fe(1) C(10) C(6) 70.3(7) 1_555 1_555 1_555 yes Fe(1) C(10) C(9) 70(1) 1_555 1_555 1_555 yes Fe(1) C(10) H(8) 127(1) 1_555 1_555 1_555 no C(6) C(10) C(9) 106(1) 1_555 1_555 1_555 yes C(6) C(10) H(8) 135(3) 1_555 1_555 1_555 no C(9) C(10) H(8) 118(2) 1_555 1_555 1_555 no N(1) C(11) C(2) 112.3(9) 1_555 1_555 1_555 yes N(1) C(11) C(12) 128(1) 1_555 1_555 1_555 yes C(2) C(11) C(12) 118.9(10) 1_555 1_555 1_555 yes C(11) C(12) H(9) 114(1) 1_555 1_555 1_555 no C(11) C(12) H(10) 109(1) 1_555 1_555 1_555 no C(11) C(12) H(11) 113(1) 1_555 1_555 1_555 no H(9) C(12) H(10) 106(1) 1_555 1_555 1_555 no H(9) C(12) H(11) 107(3) 1_555 1_555 1_555 no H(10) C(12) H(11) 105(1) 1_555 1_555 1_555 no N(1) C(13) C(14) 119.2(10) 1_555 1_555 1_555 yes N(1) C(13) C(15) 121.9(10) 1_555 1_555 1_555 yes C(14) C(13) C(15) 118.9(9) 1_555 1_555 1_555 yes C(13) C(14) C(16) 118(1) 1_555 1_555 1_555 yes C(13) C(14) H(12) 117(1) 1_555 1_555 1_555 no C(16) C(14) H(12) 123(1) 1_555 1_555 1_555 no C(13) C(15) C(17) 118(1) 1_555 1_555 1_555 yes C(13) C(15) H(13) 117(1) 1_555 1_555 1_555 no C(17) C(15) H(13) 123(1) 1_555 1_555 1_555 no C(14) C(16) C(18) 122(1) 1_555 1_555 1_555 yes C(14) C(16) H(14) 117(1) 1_555 1_555 1_555 no C(18) C(16) H(14) 119(1) 1_555 1_555 1_555 no C(15) C(17) C(18) 123(1) 1_555 1_555 1_555 yes C(15) C(17) H(15) 118(1) 1_555 1_555 1_555 no C(18) C(17) H(15) 117(1) 1_555 1_555 1_555 no C(16) C(18) C(17) 117.3(10) 1_555 1_555 1_555 yes C(16) C(18) C(19) 121(1) 1_555 1_555 1_555 yes C(17) C(18) C(19) 121(1) 1_555 1_555 1_555 yes C(18) C(19) H(16) 111(1) 1_555 1_555 1_555 no C(18) C(19) H(17) 109(1) 1_555 1_555 1_555 no C(18) C(19) H(18) 114(1) 1_555 1_555 1_555 no H(16) C(19) H(17) 103(1) 1_555 1_555 1_555 no H(16) C(19) H(18) 111(2) 1_555 1_555 1_555 no H(17) C(19) H(18) 105(2) 1_555 1_555 1_555 no Pd(2) C(20) Fe(2) 124.1(6) 1_555 1_555 1_555 yes Pd(2) C(20) C(21) 114.1(9) 1_555 1_555 1_555 yes Pd(2) C(20) C(24) 138(1) 1_555 1_555 1_555 yes Fe(2) C(20) C(21) 71.4(7) 1_555 1_555 1_555 yes Fe(2) C(20) C(24) 70.2(8) 1_555 1_555 1_555 yes C(21) C(20) C(24) 106(1) 1_555 1_555 1_555 yes Fe(2) C(21) C(20) 68.4(7) 1_555 1_555 1_555 yes Fe(2) C(21) C(22) 69.0(8) 1_555 1_555 1_555 yes Fe(2) C(21) C(30) 122.0(9) 1_555 1_555 1_555 yes C(20) C(21) C(22) 109(1) 1_555 1_555 1_555 yes C(20) C(21) C(30) 116.7(10) 1_555 1_555 1_555 yes C(22) C(21) C(30) 133(1) 1_555 1_555 1_555 yes Fe(2) C(22) C(21) 70.1(7) 1_555 1_555 1_555 yes Fe(2) C(22) C(23) 68.5(8) 1_555 1_555 1_555 yes Fe(2) C(22) H(19) 129(2) 1_555 1_555 1_555 no C(21) C(22) C(23) 105(1) 1_555 1_555 1_555 yes C(21) C(22) H(19) 127(1) 1_555 1_555 1_555 no C(23) C(22) H(19) 127(1) 1_555 1_555 1_555 no Fe(2) C(23) C(22) 70.0(9) 1_555 1_555 1_555 yes Fe(2) C(23) C(24) 70.8(8) 1_555 1_555 1_555 yes Fe(2) C(23) H(20) 120(2) 1_555 1_555 1_555 no C(22) C(23) C(24) 108(1) 1_555 1_555 1_555 yes C(22) C(23) H(20) 128(1) 1_555 1_555 1_555 no C(24) C(23) H(20) 122(1) 1_555 1_555 1_555 no Fe(2) C(24) C(20) 68.9(7) 1_555 1_555 1_555 yes Fe(2) C(24) C(23) 69.6(8) 1_555 1_555 1_555 yes Fe(2) C(24) H(21) 127(1) 1_555 1_555 1_555 no C(20) C(24) C(23) 109(1) 1_555 1_555 1_555 yes C(20) C(24) H(21) 124(1) 1_555 1_555 1_555 no C(23) C(24) H(21) 126(1) 1_555 1_555 1_555 no Fe(2) C(25) C(26) 71.7(10) 1_555 1_555 1_555 yes Fe(2) C(25) C(29) 69.4(9) 1_555 1_555 1_555 yes Fe(2) C(25) H(22) 125(2) 1_555 1_555 1_555 no C(26) C(25) C(29) 110(1) 1_555 1_555 1_555 yes C(26) C(25) H(22) 122(2) 1_555 1_555 1_555 no C(29) C(25) H(22) 126(2) 1_555 1_555 1_555 no Fe(2) C(26) C(25) 69.5(9) 1_555 1_555 1_555 yes Fe(2) C(26) C(27) 67.8(9) 1_555 1_555 1_555 yes Fe(2) C(26) H(23) 123(2) 1_555 1_555 1_555 no C(25) C(26) C(27) 108(1) 1_555 1_555 1_555 yes C(25) C(26) H(23) 121(2) 1_555 1_555 1_555 no C(27) C(26) H(23) 129(2) 1_555 1_555 1_555 no Fe(2) C(27) C(26) 71.6(8) 1_555 1_555 1_555 yes Fe(2) C(27) C(28) 71.5(10) 1_555 1_555 1_555 yes Fe(2) C(27) H(24) 121(2) 1_555 1_555 1_555 no C(26) C(27) C(28) 105(1) 1_555 1_555 1_555 yes C(26) C(27) H(24) 126(2) 1_555 1_555 1_555 no C(28) C(27) H(24) 127(1) 1_555 1_555 1_555 no Fe(2) C(28) C(27) 68.2(8) 1_555 1_555 1_555 yes Fe(2) C(28) C(29) 69.0(8) 1_555 1_555 1_555 yes Fe(2) C(28) H(25) 127(2) 1_555 1_555 1_555 no C(27) C(28) C(29) 110(1) 1_555 1_555 1_555 yes C(27) C(28) H(25) 127(2) 1_555 1_555 1_555 no C(29) C(28) H(25) 122(2) 1_555 1_555 1_555 no Fe(2) C(29) C(25) 69.8(9) 1_555 1_555 1_555 yes Fe(2) C(29) C(28) 71.0(9) 1_555 1_555 1_555 yes Fe(2) C(29) H(26) 132(2) 1_555 1_555 1_555 no C(25) C(29) C(28) 104(1) 1_555 1_555 1_555 yes C(25) C(29) H(26) 126(2) 1_555 1_555 1_555 no C(28) C(29) H(26) 128(2) 1_555 1_555 1_555 no N(2) C(30) C(21) 113(1) 1_555 1_555 1_555 yes N(2) C(30) C(31) 125(1) 1_555 1_555 1_555 yes C(21) C(30) C(31) 120(1) 1_555 1_555 1_555 yes C(30) C(31) H(27) 113(1) 1_555 1_555 1_555 no C(30) C(31) H(28) 111(2) 1_555 1_555 1_555 no C(30) C(31) H(29) 110(1) 1_555 1_555 1_555 no H(27) C(31) H(28) 109(1) 1_555 1_555 1_555 no H(27) C(31) H(29) 106(3) 1_555 1_555 1_555 no H(28) C(31) H(29) 106(2) 1_555 1_555 1_555 no N(2) C(32) C(33) 120(1) 1_555 1_555 1_555 yes N(2) C(32) C(34) 121(1) 1_555 1_555 1_555 yes C(33) C(32) C(34) 117(1) 1_555 1_555 1_555 yes C(32) C(33) C(35) 121(1) 1_555 1_555 1_555 yes C(32) C(33) H(30) 118(1) 1_555 1_555 1_555 no C(35) C(33) H(30) 120(1) 1_555 1_555 1_555 no C(32) C(34) C(36) 121(1) 1_555 1_555 1_555 yes C(32) C(34) H(31) 115(1) 1_555 1_555 1_555 no C(36) C(34) H(31) 123(1) 1_555 1_555 1_555 no C(33) C(35) C(37) 120(1) 1_555 1_555 1_555 yes C(33) C(35) H(32) 118(1) 1_555 1_555 1_555 no C(37) C(35) H(32) 120(1) 1_555 1_555 1_555 no C(34) C(36) C(37) 121(1) 1_555 1_555 1_555 yes C(34) C(36) H(33) 122(1) 1_555 1_555 1_555 no C(37) C(36) H(33) 116(1) 1_555 1_555 1_555 no C(35) C(37) C(36) 118(1) 1_555 1_555 1_555 yes C(35) C(37) C(38) 122(1) 1_555 1_555 1_555 yes C(36) C(37) C(38) 118(1) 1_555 1_555 1_555 yes C(37) C(38) H(34) 110(1) 1_555 1_555 1_555 no C(37) C(38) H(35) 111(1) 1_555 1_555 1_555 no C(37) C(38) H(36) 116(1) 1_555 1_555 1_555 no H(34) C(38) H(35) 102(2) 1_555 1_555 1_555 no H(34) C(38) H(36) 107(2) 1_555 1_555 1_555 no H(35) C(38) H(36) 108(2) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C(8) C(36) 3.41(2) 1_555 2_756 ? C(9) C(36) 3.28(2) 1_555 2_756 ? C(9) C(34) 3.55(2) 1_555 2_756 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ;